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@book{Dominik201408,
keywords = {org-mode},
url = {http://amazon.com/o/ASIN/9881327709/},
isbn = 9789881327703,
year = 2014,
publisher = {Samurai Media Limited},
author = {Carsten Dominik},
title = {The Org Mode 8 Reference Manual - Organize your life with GNU
Emacs},
}
@article{xu-2015-relat-between,
title = {Relationships Between the Surface Electronic and Chemical
Properties of Doped 4d and 5d Late Transition Metal Dioxides},
eid = 104703,
url =
"http://scitation.aip.org/content/aip/journal/jcp/142/10/10.1063/1.4914093",
doi = {10.1063/1.4914093},
year = 2015,
pages = 104703,
number = 10,
volume = 142,
journal = "The Journal of Chemical Physics",
keywords = {DESC0004031, early-career, orgmode},
author = "Xu, Zhongnan and Kitchin, John R.",
}
@article{xu-2015-linear-respon,
title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
Evolution Activity of Transition Metal Rutile Dioxides},
eprint = { http://dx.doi.org/10.1021/jp511426q },
url = { http://dx.doi.org/10.1021/jp511426q },
doi = {10.1021/jp511426q},
year = 2015,
pages = {4827-4833},
number = 9,
volume = 119,
journal = {The Journal of Physical Chemistry C},
keywords = {DESC0004031, early-career, orgmode, },
author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
}
@article{boes-2015-suppor-infor,
title = {Supporting Information: Estimating Bulk-Composition-Dependent
\ce{H2} Adsorption Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111)
Surfaces},
url =
{http://pubs.acs.org/doi/suppl/10.1021/cs501585k/suppl_file/cs501585k_si_001.pdf},
doi = {10.1021/cs501585k},
year = 2015,
pages = {1020-1026},
volume = 5,
journal = {ACS Catalysis},
keywords = {orgmode},
author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
J. Gellman and John R. Kitchin},
}
@article{boes-2015-estim-bulk,
title = {Estimating Bulk-Composition-Dependent \ce{H2} Adsorption
Energies on \ce{Cu_{x}Pd_{1-x}} Alloy (111) Surfaces},
url = {http://dx.doi.org/10.1021/cs501585k},
doi = {10.1021/cs501585k},
year = 2015,
pages = {1020-1026},
volume = 5,
keywords = {orgmode},
journal = {ACS Catalysis},
author = {Jacob R. Boes and Gamze Gumuslu and James B. Miller and Andrew
J. Gellman and John R. Kitchin},
}
@article{curnan-2014-effec-concen,
title = {Effects of Concentration, Crystal Structure, Magnetism, and
Electronic Structure Method on First-Principles Oxygen Vacancy
Formation Energy Trends in Perovskites},
eprint = { http://dx.doi.org/10.1021/jp507957n },
url = {http://dx.doi.org/10.1021/jp507957n},
doi = {10.1021/jp507957n},
year = 2014,
pages = {28776-28790},
number = 49,
volume = 118,
journal = {The Journal of Physical Chemistry C},
keywords = {orgmode, },
author = {Curnan, Matthew T. and Kitchin, John R.},
}
@article{miller-2014-simul-temper,
title = {Simulating Temperature Programmed Desorption of Oxygen on
{P}t(111) Using {DFT} Derived Coverage Dependent Desorption
Barriers},
url = {http://dx.doi.org/10.1007/s11244-013-0166-3},
doi = {10.1007/s11244-013-0166-3},
year = 2014,
pages = {106-117},
number = {1-4},
volume = 57,
journal = {Topics in Catalysis},
keywords = {DESC0004031, early-career, orgmode, },
author = {Spencer D. Miller and Vladimir V. Pushkarev and Andrew
J. Gellman and John R. Kitchin},
}
@article{xu-2014-probin-cover,
title = {Probing the Coverage Dependence of Site and Adsorbate
Configurational Correlations on (111) Surfaces of Late
Transition Metals},
url = {http://dx.doi.org/10.1021/jp508805h},
doi = {10.1021/jp508805h},
year = 2014,
pages = {25597-25602},
number = 44,
volume = 118,
journal = {J. Phys. Chem. C},
keywords = {DESC0004031, early-career, orgmode, },
author = {Zhongnan Xu and John R. Kitchin},
}
@article{xu-2014-relat-elect,
title = {Relating the Electronic Structure and Reactivity of the 3d
Transition Metal Monoxide Surfaces},
abstract = "Abstract We performed a series of density functional theory
calculations of dissociative oxygen adsorption on fcc metals
and their corresponding rocksalt monoxides to elucidate the
relationship between the oxide electronic structure and its
corresponding reactivity. We decomposed the dissociative
adsorption energy of oxygen on an oxide surface into a sum of
the adsorption energy on the metal and a change in adsorption
energy caused by both expanding and oxidizing the lattice. We
were able to identify the key features of the electronic
structure that explains the trends in adsorption energies on
3d transition metal monoxide surfaces. ",
issn = "1566-7367",
url = {http://dx.doi.org/10.1016/j.catcom.2013.10.028},
doi = {10.1016/j.catcom.2013.10.028},
year = 2014,
pages = {60-64},
volume = 52,
journal = {Catalysis Communications},
keywords = {DESC0004031, early-career, orgmode, },
author = {Zhongnan Xu and John R. Kitchin},
}
@article{mehta-2014-ident-poten,
title = {Identifying Potential \ce{BO2} Oxide Polymorphs for Epitaxial
Growth Candidates},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/am4059149},
url = {http://dx.doi.org/10.1021/am4059149},
doi = {10.1021/am4059149},
year = 2014,
pages = {3630-3639},
number = 5,
volume = 6,
journal = {ACS Appl. Mater. Interfaces},
keywords = {orgmode, },
author = {Prateek Mehta and Paul A. Salvador and John R. Kitchin},
}
@article{hallenbeck-2013-effec,
title = {Effects of \ce{O_2} and \ce{SO_2} on the Capture Capacity of a
Primary-Amine Based Polymeric \ce{CO_2} Sorbent},
eprint = "http://pubs.acs.org/doi/pdf/10.1021/ie400582a",
url = "http://pubs.acs.org/doi/abs/10.1021/ie400582a",
doi = "10.1021/ie400582a",
year = 2013,
pages = "10788-10794",
journal = "Industrial \& Engineering Chemistry Research",
keywords = {RUA, orgmode},
author = "Hallenbeck, Alexander P. and Kitchin, John R.",
}
@article{kitchin-2016-autom-data,
abstract = "In the current scientific publishing landscape, there is a
need for an authoring workflow that easily integrates data and
code into manuscripts and that enables the data and code to be
published in reusable form. Automated embedding of data and
code into published output will enable superior communication
and data archiving. In this work, we demonstrate a proof of
concept for a workflow, org-mode, which successfully provides
this authoring capability and workflow integration. We
illustrate this concept in a series of examples for potential
uses of this workflow. First, we use data on citation counts
to compute the h-index of an author, and show two code
examples for calculating the h-index. The source for each
example is automatically embedded in the PDF during the export
of the document. We demonstrate how data can be embedded in
image files, which themselves are embedded in the document.
Finally, metadata about the embedded files can be
automatically included in the exported PDF, and accessed by
computer programs. In our customized export, we embedded
metadata about the attached files in the PDF in an Info field.
A computer program could parse this output to get a list of
embedded files and carry out analyses on them. Authoring tools
such as Emacs + org-mode can greatly facilitate the
integration of data and code into technical writing. These
tools can also automate the embedding of data into document
formats intended for consumption.",
author = "Kitchin, John R. and Van Gulick, Ana E. and Zilinski, Lisa D.",
keywords = {orgmode},
doi = "10.1007/s00799-016-0173-7",
issn = "1432-1300",
journal = "International Journal on Digital Libraries",
pages = "1--6",
title = {Automating Data Sharing Through Authoring Tools},
url = "http://dx.doi.org/10.1007/s00799-016-0173-7",
year = 2016,
}
@article{kitchin-2015-data-surfac-scien,
author = "John R. Kitchin",
title = {Data Sharing in Surface Science},
journal = "Surface Science ",
volume = {647},
pages = {103-107},
year = 2015,
doi = {10.1016/j.susc.2015.05.007},
url =
"http://www.sciencedirect.com/science/article/pii/S0039602815001326",
issn = "0039-6028",
keywords = {DESC0004031, early-career, orgmode, Data sharing },
}
@article{kitchin-2015-examp,
author = {Kitchin, John R.},
title = {Examples of Effective Data Sharing in Scientific Publishing},
journal = {ACS Catalysis},
volume = {5},
number = {6},
pages = {3894-3899},
year = 2015,
doi = {10.1021/acscatal.5b00538},
url = { http://dx.doi.org/10.1021/acscatal.5b00538 },
keywords = {DESC0004031, early-career, orgmode, Data sharing },
eprint = { http://dx.doi.org/10.1021/acscatal.5b00538 },
}
@misc{jkitchin76:online,
author = {John Kitchin},
title = {jkitchin/org-ref: org-mode modules for citations,
cross-references, bibliographies in org-mode and useful bibtex
tools to go with it.},
url = {https://github.com/jkitchin/org-ref},
urldate = {12/04/2016}
}
@book{chen-2006-handb-data-visual,
author = {Hrsg. Chun-houh Chen ; Hrsg. Wolfgang H{\"a}rdle ; Hrsg.
Antony Unwin},
title = {Handbook of Data Visualization},
year = 2006,
publisher = {Springer Berlin},
url = {http://www.worldcat.org/oclc/150289486?referer=xid},
city = {Berlin},
ed = {1. Ed.},
form = {BA},
isbn = 9783540330363,
lang = {eng},
lccn = 2007931825,
oclcnum = {150289486 214357554 232302403 314615038 474712418 494787249
645208009 743424036 751135412 76799021 804152581 849253364
873514520 612218650},
}
@article{geng-2017-first-princ,
author = {Feiyang Geng and Jacob R. Boes and John R. Kitchin},
title = {First-Principles Study of the {Cu-Pd} Phase Diagram},
journal = {Calphad},
volume = 56,
pages = {224-229},
year = 2017,
doi = {10.1016/j.calphad.2017.01.009},
url = {https://doi.org/10.1016/j.calphad.2017.01.009},
DATE_ADDED = {Wed Feb 22 09:13:55 2017},
}
@article{boes-2017-model-segreg,
author = {Boes, Jacob Russell and Kitchin, John R.},
title = {Modeling Segregation on {AuPd}(111) Surfaces With Density
Functional Theory and Monte Carlo Simulations},
journal = {The Journal of Physical Chemistry C},
volume = {121},
number = {6},
pages = {3479-3487},
year = 2017,
doi = {10.1021/acs.jpcc.6b12752},
url = {https://doi.org/10.1021/acs.jpcc.6b12752},
eprint = { http://dx.doi.org/10.1021/acs.jpcc.6b12752 },
}
@article{xu-2017-first-princ,
author = {Xu, Zhongnan and Salvador, Paul A. and Kitchin, John R.},
title = {First-Principles Investigation of the Epitaxial Stabilization
of Oxide Polymorphs: \ce{TiO2} on \ce{(Sr{,}Ba)TiO3}},
journal = {ACS Applied Materials \& Interfaces},
volume = {9},
number = {4},
pages = {4106-4118},
year = 2017,
doi = {10.1021/acsami.6b11791},
url = {https://doi.org/10.1021/acsami.6b11791},
eprint = { http://dx.doi.org/10.1021/acsami.6b11791 },
note = {PMID: 28004912},
}
@article{boes-2017-neural-networ,
author = {Jacob R. Boes and John R. Kitchin},
title = {Neural Network Predictions of Oxygen Interactions on a Dynamic
{Pd} Surface},
journal = {Molecular Simulation},
pages = {1-9},
year = 2017,
doi = {10.1080/08927022.2016.1274984},
url = {https://doi.org/10.1080/08927022.2016.1274984},
keywords = {CBET-1506770, orgmode},
}
@article{boes-2016-neural-networ,
author = {Jacob R. Boes and Mitchell C. Groenenboom and John A. Keith
and John R. Kitchin},
title = {Neural Network and {Reaxff} Comparison for {Au} Properties},
journal = {Int. J. Quantum Chem.},
volume = 116,
number = 13,
pages = {979-987},
year = 2016,
doi = {10.1002/qua.25115},
url = {http://dx.doi.org/10.1002/qua.25115},
issn = {1097-461X},
keywords = {Kohn-Sham density functional theory, neural networks, reactive
force fields, potential energy surfaces, machine learning},
}